3-(dimethyl-1,2-oxazole-4-carbonyl)-9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane

• ChemBase编号: 613782
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: c1(C(=O)N2CCC3(CC2)CCN(CCC(C)(C)C)CC3)c(onc1C)C
• Canonical SMILES: Cc1noc(c1C(=O)N1CCC2(CC1)CCN(CC2)CCC(C)(C)C)C
• InChI: InChI=1S/C21H35N3O2/c1-16-18(17(2)26-22-16)19(25)24-14-9-21(10-15-24)7-12-23(13-8-21)11-6-20(3,4)5/h6-15H2,1-5H3
• InChIKey: YFWDICNISLZGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazole-4-carbonyl)-9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane
• IUPAC传统名: 3-(dimethyl-1,2-oxazole-4-carbonyl)-9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane
• 别名: 3-(3,3-dimethylbutyl)-9-[(3,5-dimethylisoxazol-4-yl)carbonyl]-3,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.84304446
• LogD (pH = 7.4): 0.38862583
• Log P: 2.5582163
• 摩尔折射率: 106.7009 cm^3
• 极化性: 40.36818 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.0
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4